Compound Detail
CHEMBL4163889
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Basic Information
| ChEMBL ID | CHEMBL4163889 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KUSXBOZNRPQEON-ONEGZZNKSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
358.4
MW (Da)
2.62
ALogP
6
HBA
3
HBD
88.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 7.21 | 7.21 | 61.9 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 6.54 | 6.54 | 286.5 | 1 |
| Hep 3B2 CHEMBL4296437 | IC50 | 4.18 | 4.18 | 65500.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.11 | 4.11 | 78600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 61.91 | nM | 7.21 | Inhibition of fluoromone binding to recombinant human full length untagged ERalp... | 29869503 |
| Estrogen receptor beta | IC50 | = | 286.5 | nM | 6.54 | Inhibition of fluoromone binding to recombinant human full length untagged ERbet... | 29869503 |
| Hep 3B2 | IC50 | = | 65500.0 | nM | 4.18 | Cytotoxicity against human Hep3B cells assessed as decrease in cell viability af... | 29567344 |
| HepG2 | IC50 | = | 78600.0 | nM | 4.11 | Cytotoxicity against human HepG2 cells assessed as decrease in cell viability af... | 29567344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29869503 | 10.1021/acs.jnatprod.7b00927 | RAW264.7 | 38 |
| 29869503 | 10.1021/acs.jnatprod.7b00927 | Mus musculus | 15 |
| 29869503 | 10.1021/acs.jnatprod.7b00927 | Unchecked | 14 |
| 29869503 | 10.1021/acs.jnatprod.7b00927 | Estrogen receptor | 5 |
| 29869503 | 10.1021/acs.jnatprod.7b00927 | MAP kinase p38 | 3 |
| 29869503 | 10.1021/acs.jnatprod.7b00927 | Estrogen receptor beta | 1 |
| 29869503 | 10.1021/acs.jnatprod.7b00927 | Calcium/calmodulin-dependent protein kinase kinase 2 | 1 |
| 29869503 | 10.1021/acs.jnatprod.7b00927 | 5'-AMP-activated protein kinase catalytic subunit alpha-1 | 1 |
| 29567344 | 10.1016/j.bmcl.2018.03.043 | Hep 3B2 | 1 |
| 29567344 | 10.1016/j.bmcl.2018.03.043 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine